<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear PWSCF users,<br><br>I set up an input to run a scf calculation for a body center tetragonal (BCT) system (ibrav=7), with nspin=2 (spin-polarized). However, I kept having the following errors:<br><br> task # 5<br> from read_namelists : error # 19<br> reading namelist system<br><br>I am not sure if the spin polarized option is implemented for BCT case or my input is wrong. Could you help me with this.<br> Below is a section of my input (I have error in the system namelist):<br><br> &system<br> ibrav= 7<br> celldm(1) =
31.535747297405<br> celldm(3) = 1.3342521572387<br> nat=104, ntyp= 3<br> nbnd= 840<br> nelec = 840<br> npsin = 2<br> starting_magnetization(1)=0.7,<br> occupations='smearing', smearing='marzari-vanderbilt', degauss=0.008<br> ecutwfc = 30.0<br> /<br> &electrons<br> diagonalization='cg'<br> mixing_beta = 0.30<br> conv_thr = 1.0d-7<br>/<br>ATOMIC_SPECIES<br> Sb 121.757 Sb.rel-pbe-rrkj.UPF<br> Mn 54.93805 Mn.pbe-sp-van.UPF<br> Ca 40.078 Ca.pbe-nsp-van.UPF<br>ATOMIC_POSITIONS crystal<br>Sb 0.7500 0.5105 0.9895<br>Sb 0.7500 0.2395 0.2605<br>Sb 0.9790 0.2605
0.5105<br>...........................<br>Mn ...............<br><br> Thank you very much,<br><br>Vi Vo<br>Chemical Engineering,<br>University of Houston<br><br><br><br></div>
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